ChemSpider 2D Image | N-(2-Cyclopropylethyl)-N-[(9-mesityl-2-methyl-9H-imidazo[1',2':1,2]imidazo[4,5-b]pyridin-3-yl)methyl]-1-propanamine | C27H35N5

N-(2-Cyclopropylethyl)-N-[(9-mesityl-2-methyl-9H-imidazo[1',2':1,2]imidazo[4,5-b]pyridin-3-yl)methyl]-1-propanamine

  • Molecular FormulaC27H35N5
  • Average mass429.600 Da
  • Monoisotopic mass429.289246 Da
  • ChemSpider ID19617575

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9H-Imidazo[1',2':1,2]imidazo[4,5-b]pyridine-3-methanamine, N-(2-cyclopropylethyl)-2-methyl-N-propyl-9-(2,4,6-trimethylphenyl)- [ACD/Index Name]
N-(2-Cyclopropylethyl)-N-[(9-mesityl-2-methyl-9H-imidazo[1',2':1,2]imidazo[4,5-b]pyridin-3-yl)methyl]-1-propanamin [German] [ACD/IUPAC Name]
N-(2-Cyclopropylethyl)-N-[(9-mesityl-2-methyl-9H-imidazo[1',2':1,2]imidazo[4,5-b]pyridin-3-yl)methyl]-1-propanamine [ACD/IUPAC Name]
N-(2-Cyclopropyléthyl)-N-[(9-mésityl-2-méthyl-9H-imidazo[1',2':1,2]imidazo[4,5-b]pyridin-3-yl)méthyl]-1-propanamine [French] [ACD/IUPAC Name]
N-(2-cyclopropylethyl)-N-{[2-methyl-9-(2,4,6-trimethylphenyl)-9H-imidazo[1',2':1,2]imidazo[4,5-b]pyridin-3-yl]methyl}propan-1-amine
(2-cyclopropyl-ethyl)-[2-methyl-8-(2,4,6-trimethyl-phenyl)-8H-1,3a,7,8-tetraaza-cyclopenta[a]inden-3-ylmethyl]-propyl-amine
CHEMBL391170
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL391170/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 536.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.2±30.1 °C
Index of Refraction: 1.646
Molar Refractivity: 131.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 15.91
ACD/KOC (pH 5.5): 37.49
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 527.09
ACD/KOC (pH 7.4): 1242.23
Polar Surface Area: 38 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 361.8±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-013  (Modified Grain method)
    Subcooled liquid VP: 1.81E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0006463
       log Kow used: 7.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31873 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.318E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.48  (KowWin est)
  Log Kaw used:  -14.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1966
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2266  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3591  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3679
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8203
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.41E-008 Pa (1.81E-010 mm Hg)
  Log Koa (Koawin est  ): 21.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  124 
       Octanol/air (Koa) model:  1.13E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.1590 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.449E+006
      Log Koc:  6.736 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.151 (BCF = 1.415e+004)
       log Kow used: 7.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.585E+012  hours   (3.16E+011 days)
    Half-Life from Model Lake : 8.274E+013  hours   (3.448E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.22e-006       1.21         1000       
   Water     0.61            4.32e+003    1000       
   Soil      52.9            8.64e+003    1000       
   Sediment  46.5            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

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